Detailed information for compound 1974918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.637 | Formula: C23H37N5O3S
  • H donors: 1 H acceptors: 4 LogP: 3.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COC1CCCN(C1)S(=O)(=O)C[C@@H]1CC[C@H](CC1)N(c1ncnc2c1cc[nH]2)C)C
  • InChi: 1S/C23H37N5O3S/c1-17(2)14-31-20-5-4-12-28(13-20)32(29,30)15-18-6-8-19(9-7-18)27(3)23-21-10-11-24-22(21)25-16-26-23/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,24,25,26)/t18-,19-,20?
  • InChiKey: PLALKTRHBMUZHB-ORXZLVCASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Janus kinase 2 Starlite/ChEMBL No references
Homo sapiens Janus kinase 3 Starlite/ChEMBL No references
Homo sapiens Janus kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus c src tyrosine kinase 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0013 0.5 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0013 0.5 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0013 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.5 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0013 0.5 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0013 0.5 0.5
Brugia malayi SRC-1 0.0013 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0013 0.5 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.5 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0013 0.5 0.5
Echinococcus granulosus tyrosine kinase 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0013 0.5 0.5
Loa Loa (eye worm) SRC-1 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0013 0.5 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Schistosoma mansoni tyrosine kinase 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Brugia malayi SH2 domain containing protein 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0013 0.5 0.5
Brugia malayi hypothetical protein 0.0013 0.5 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Brugia malayi protein-tyrosine kinase 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0013 0.5 0.5
Loa Loa (eye worm) TK protein kinase 0.0013 0.5 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0013 0.5 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0013 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0013 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00133 nM Enzymatic Assay BINDINGDB. No reference
IC50 (binding) = 0.00767 nM BindingDB_Patents: Enzymatic Assay. A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2. ChEMBL. No reference
IC50 (binding) = 0.132 nM Enzymatic Assay BINDINGDB. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.